disodium;[(2R)-3-(13-formyloxytridecylsulfanyl)-2-undecanoyloxypropyl] phosphate

C28H53Na2O8PS — CID 59521338

IUPACdisodium;[(2R)-3-(13-formyloxytridecylsulfanyl)-2-undecanoyloxypropyl] phosphate
SMILESCCCCCCCCCCC(=O)O[C@H](COP(=O)([O-])[O-])CSCCCCCCCCCCCCCOC=O.[Na+].[Na+]
InChIInChI=1S/C28H55O8PS.2Na/c1-2-3-4-5-6-12-15-18-21-28(30)36-27(24-35-37(31,32)33)25-38-23-20-17-14-11-9-7-8-10-13-16-19-22-34-26-29;;/h26-27H,2-25H2,1H3,(H2,31,32,33);;/q;2*+1/p-2/t27-;;/m1../s1
InChIKeyCRALOSSYDRTLPK-KFSCGDPASA-L
MW626.75 g/mol
LogP0.48
Rot. Bonds30

About disodium;[(2R)-3-(13-formyloxytridecylsulfanyl)-2-undecanoyloxypropyl] phosphate

disodium;[(2R)-3-(13-formyloxytridecylsulfanyl)-2-undecanoyloxypropyl] phosphate (PubChem CID 59521338) has the molecular formula C28H53Na2O8PS and a molecular weight of 626.75 g/mol. Its IUPAC name is disodium;[(2R)-3-(13-formyloxytridecylsulfanyl)-2-undecanoyloxypropyl] phosphate.

Molecular Properties

Compound Namedisodium;[(2R)-3-(13-formyloxytridecylsulfanyl)-2-undecanoyloxypropyl] phosphate
PubChem CID59521338
Molecular FormulaC28H53Na2O8PS
Molecular Weight626.75 g/mol
Exact Mass626.30
IUPAC Namedisodium;[(2R)-3-(13-formyloxytridecylsulfanyl)-2-undecanoyloxypropyl] phosphate
SMILESCCCCCCCCCCC(=O)O[C@H](COP(=O)([O-])[O-])CSCCCCCCCCCCCCCOC=O.[Na+].[Na+]
InChIInChI=1S/C28H55O8PS.2Na/c1-2-3-4-5-6-12-15-18-21-28(30)36-27(24-35-37(31,32)33)25-38-23-20-17-14-11-9-7-8-10-13-16-19-22-34-26-29;;/h26-27H,2-25H2,1H3,(H2,31,32,33);;/q;2*+1/p-2/t27-;;/m1../s1
InChIKeyCRALOSSYDRTLPK-KFSCGDPASA-L
XLogP0.48
TPSA125.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.75
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

disodium;[(2R)-3-(9-formyloxynonylsulfanyl)-2-pentadecanoyloxypropyl] phosphate
CID 59521032
disodium;[(2R)-3-(12-formyloxydodecylsulfanyl)-2-tetradecanoyloxypropyl] phosphate
CID 59520678
disodium;[(2R)-3-(13-formyloxytridecylsulfanyl)-2-pentadecanoyloxypropyl] phosphate
CID 59521012
[(2R)-1-(13-formyloxytridecylsulfanyl)-3-phosphonooxypropan-2-yl] dodecanoate
CID 59521344
[(2R)-1-(10-formyloxydecylsulfanyl)-3-phosphonooxypropan-2-yl] dodecanoate
CID 59521812
[(2R)-1-(15-formyloxypentadecylsulfanyl)-3-phosphonooxypropan-2-yl] tridecanoate
CID 59522205
disodium;[(2S)-3-(14-formyloxytetradecylamino)-2-tridecanoyloxypropyl] phosphate
CID 59522215
disodium;[(2S)-3-(13-formyloxytridecylamino)-2-undecanoyloxypropyl] phosphate
CID 59522176
[(2R)-3-heptadecanoyloxy-2-hexadecanoyloxypropyl] phosphate
CID 86583407
[(2R)-2,3-di(decanoyloxy)propyl] phosphate
CID 86289480
[(2S)-1-(9-formyloxynonylamino)-3-phosphonooxypropan-2-yl] decanoate
CID 59522195
disodium;[(2S)-3-(8-acetylsulfanyloctanoyloxy)-2-octanoyloxypropyl] phosphate
CID 59520923

Frequently Asked Questions

What is the IUPAC name of disodium;[(2R)-3-(13-formyloxytridecylsulfanyl)-2-undecanoyloxypropyl] phosphate?
The IUPAC name of disodium;[(2R)-3-(13-formyloxytridecylsulfanyl)-2-undecanoyloxypropyl] phosphate (CID 59521338) is disodium;[(2R)-3-(13-formyloxytridecylsulfanyl)-2-undecanoyloxypropyl] phosphate.
What is the SMILES notation for disodium;[(2R)-3-(13-formyloxytridecylsulfanyl)-2-undecanoyloxypropyl] phosphate?
The canonical SMILES for disodium;[(2R)-3-(13-formyloxytridecylsulfanyl)-2-undecanoyloxypropyl] phosphate is CCCCCCCCCCC(=O)O[C@H](COP(=O)([O-])[O-])CSCCCCCCCCCCCCCOC=O.[Na+].[Na+].
What is the InChIKey of disodium;[(2R)-3-(13-formyloxytridecylsulfanyl)-2-undecanoyloxypropyl] phosphate?
The InChIKey is CRALOSSYDRTLPK-KFSCGDPASA-L. The full InChI is InChI=1S/C28H55O8PS.2Na/c1-2-3-4-5-6-12-15-18-21-28(30)36-27(24-35-37(31,32)33)25-38-23-20-17-14-11-9-7-8-10-13-16-19-22-34-26-29;;/h26-27H,2-25H2,1H3,(H2,31,32,33);;/q;2*+1/p-2/t27-;;/m1../s1.
What are the key properties of disodium;[(2R)-3-(13-formyloxytridecylsulfanyl)-2-undecanoyloxypropyl] phosphate?
disodium;[(2R)-3-(13-formyloxytridecylsulfanyl)-2-undecanoyloxypropyl] phosphate has a molecular weight of 626.75 g/mol, XLogP of 0.48, 30 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2R)-3-(13-formyloxytridecylsulfanyl)-2-undecanoyloxypropyl] phosphate is sourced from PubChem (CID 59521338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).